| A review of methods for the calculation of solution free energies and the modelling of systems in solution RE Skyner, JL McDonagh, CR Groom, T van Mourik, JBO Mitchell Physical Chemistry Chemical Physics 17 (9), 6174-6191, 2015 | 550 | 2015 |
| First-principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules DS Palmer, JL McDonagh, JBO Mitchell, T van Mourik, MV Fedorov Journal of chemical theory and computation 8 (9), 3322-3337, 2012 | 100 | 2012 |
| Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules. JB McDonagh, J. L., Nath, N., De, L. Ferrai., van Mourik, T & Mitchell Journal of chemical information and modeling 54 (3), 844-856, 2014 | 98 | 2014 |
| Utilizing machine learning for efficient parameterization of coarse grained molecular force fields JL McDonagh, A Shkurti, DJ Bray, RL Anderson, EO Pyzer-Knapp Journal of chemical information and modeling 59 (10), 4278-4288, 2019 | 50 | 2019 |
| Quantifying electron correlation of the chemical bond JL McDonagh, AF Silva, MA Vincent, PLA Popelier The Journal of Physical Chemistry Letters 8 (9), 1937-1942, 2017 | 46 | 2017 |
| Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning JL McDonagh, MA Vincent, PLA Popelier Chemical Physics Letters 662, 228-234, 2016 | 41 | 2016 |
| Machine learning of dynamic electron correlation energies from topological atoms JL McDonagh, AF Silva, MA Vincent, PLA Popelier Journal of chemical theory and computation 14 (1), 216-224, 2017 | 40 | 2017 |
| Are the sublimation thermodynamics of organic molecules predictable? JL McDonagh, DS Palmer, T Mourik, JBO Mitchell Journal of chemical information and modeling 56 (11), 2162-2179, 2016 | 37 | 2016 |
| Enzyme informatics R G Alderson, L De Ferrari, L Mavridis, J L McDonagh, J BO Mitchell, ... Current topics in medicinal chemistry 12 (17), 1911-1923, 2012 | 37 | 2012 |
| Challenge to reconcile experimental micellar properties of the cnem nonionic surfactant family WC Swope, MA Johnston, AI Duff, JL McDonagh, RL Anderson, G Alva, ... The Journal of Physical Chemistry B 123 (7), 1696-1707, 2019 | 32 | 2019 |
| Predicting melting points of organic molecules: applications to aqueous solubility prediction using the general solubility equation JL McDonagh, T van Mourik, JBO Mitchell Molecular informatics 34 (11‐12), 715-724, 2015 | 31 | 2015 |
| What Can Digitization Do For Formulated Product Innovation and Development? JL McDonagh, WC Swope, RL Anderson, MA Johnson, DJ Bray Polymer International, 2020 | 16 | 2020 |
| The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules MA Vincent, AF Silva, JL McDonagh, PLA Popelier International Journal of Quantum Chemistry 118 (8), e25519, 2018 | 15 | 2018 |
| The transferability of topologically partitioned Electron correlation energies in water clusters AF Silva, MA Vincent, JL McDonagh, PLA Popelier ChemPhysChem 18 (23), 3360-3368, 2017 | 15 | 2017 |
| Blinded predictions and post hoc analysis of the second solubility challenge data: exploring training data and feature set selection for machine and deep learning models JGM Conn, JW Carter, JJA Conn, V Subramanian, A Baxter, O Engkvist, ... Journal of Chemical Information and Modeling 63 (4), 1099-1113, 2023 | 11 | 2023 |
| University-level practical activities in bioinformatics benefit voluntary groups of pupils in the last 2 years of school D Barker, RG Alderson, JL McDonagh, H Plaisier, MM Comrie, L Duncan, ... International Journal of STEM Education 2, 1-8, 2015 | 7 | 2015 |
| Fast, transparent, and high-fidelity memoization cache-keys for computational workflows V Vassiliadis, MA Johnston, JL McDonagh 2022 IEEE International Conference on Services Computing (SCC), 174-184, 2022 | 5 | 2022 |
| 3. In Silico methods to predict solubility JL McDonagh, JBO Mitchell, DS Palmer, RE Skyner Solubility in Pharmaceutical Chemistry, 71–112, 2020 | 4 | 2020 |
| Bringing computational science to the public JL McDonagh, D Barker, RG Alderson SpringerPlus 5, 1-9, 2016 | 4 | 2016 |
| Chemical space analysis and property prediction for carbon capture solvent molecules JL McDonagh, S Zavitsanou, A Harrison, D Zubarev, T van Kessel, ... Digital Discovery 3 (3), 528-543, 2024 | 3 | 2024 |
John MitchellReader in Chemistry, University of St AndrewsVerified email at st-andrews.ac.uk
